Dibdin G H
MRC Dental Group, Dental School, Bristol, UK.
Comput Appl Biosci. 1991 Apr;7(2):261-3. doi: 10.1093/bioinformatics/7.2.261.
This note describes a minor modification to the recently published algorithm 'Q-COUPLE' designed for adding charge-charge interactions between diffusing species to time-dependent one-dimensional finite difference diffusion calculations. The original proposal concerned a simple way of doing this for Crank-Nicolson central time-difference schemes, and gave useful, but only approximate, agreement with theory in tests where the charge-coupling could also be calculated analytically. The new, slightly modified algorithm, when used with explicit (forward time-difference) modelling, gave analytically exact results for the charge interaction part of a similar trial calculation.
本笔记描述了对最近发表的算法“Q-COUPLE”的一个小修改，该算法旨在将扩散物种之间的电荷-电荷相互作用添加到与时间相关的一维有限差分扩散计算中。最初的提议涉及一种在克兰克-尼科尔森中心时间差分格式中实现此目的的简单方法，并且在电荷耦合也可以解析计算的测试中，与理论给出了有用但只是近似的一致性。新的、略有修改的算法，在与显式（向前时间差分）建模一起使用时，对于类似试验计算的电荷相互作用部分给出了解析精确结果。
